GENERAL INFO

Title: /Geometry_benchmark SubPc-CAM-B3LYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5171
Program: Gaussian 16 ES64L-G16RevC.01
Author: Escayola, Silvia
Formula: C24H12BClN6
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1735.28615214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0002 -4.6029 4.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8847 -163.8924 -199.6617 0.0005 0.0032 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1735.28627756 Eh
Zero-point correction 0.322743 Eh
Thermal correction to Energy 0.342908 Eh
Thermal correction to Enthalpy 0.343853 Eh
Thermal correction to Gibbs Free Energy 0.274676 Eh
Sum of electronic and zero-point Energies -1734.963534 Eh
Sum of electronic and thermal Energies -1734.943369 Eh
Sum of electronic and thermal Enthalpies -1734.942425 Eh
Sum of electronic and thermal Free Energies -1735.011601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -4.6021 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8921 -163.8998 -199.6675 0.0004 0.0032 -0.0020

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